1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;ethane

C17H19ClF3NO2 — CID 145106764

IUPAC1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;ethane
SMILESCC.O=C(c1cn(CC2CCCO2)c2cccc(Cl)c12)C(F)(F)F
InChIInChI=1S/C15H13ClF3NO2.C2H6/c16-11-4-1-5-12-13(11)10(14(21)15(17,18)19)8-20(12)7-9-3-2-6-22-9;1-2/h1,4-5,8-9H,2-3,6-7H2;1-2H3
InChIKeyQTAKXOQFZOWHDK-UHFFFAOYSA-N
MW361.79 g/mol
LogP5.24
Rot. Bonds3

About 1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;ethane

1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;ethane (PubChem CID 145106764) has the molecular formula C17H19ClF3NO2 and a molecular weight of 361.79 g/mol. Its IUPAC name is 1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;ethane.

Molecular Properties

Compound Name1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;ethane
PubChem CID145106764
Molecular FormulaC17H19ClF3NO2
Molecular Weight361.79 g/mol
Exact Mass361.11
IUPAC Name1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;ethane
SMILESCC.O=C(c1cn(CC2CCCO2)c2cccc(Cl)c12)C(F)(F)F
InChIInChI=1S/C15H13ClF3NO2.C2H6/c16-11-4-1-5-12-13(11)10(14(21)15(17,18)19)8-20(12)7-9-3-2-6-22-9;1-2/h1,4-5,8-9H,2-3,6-7H2;1-2H3
InChIKeyQTAKXOQFZOWHDK-UHFFFAOYSA-N
XLogP5.24
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.79
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-1-(oxolan-2-ylmethyl)indole-3-carboxylic acid
CID 121393283
4-chloro-N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide
CID 121393434
4-chloro-N-[[(1S)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]indole-3-carboxamide
CID 121393457
4-chloro-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide
CID 121393420
1-[4-chloro-1-[(4-methylmorpholin-2-yl)methyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one
CID 147183713
2,2,2-trifluoro-1-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]ethanone
CID 129379137
2-chloro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 668841
2-[4-chloro-1-(oxolan-2-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836668
[5-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 67269806
methyl 1-oxo-2-(oxolan-2-ylmethyl)isoquinoline-4-carboxylate
CID 177224111
2-chloro-N-[5-oxo-1-(oxolan-2-ylmethyl)-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]benzamide
CID 17344615
1-(2-chlorophenyl)-3-(4-methylphenyl)-N-(oxolan-2-ylmethyl)pyrazole-4-carboxamide
CID 24979696

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;ethane?
The IUPAC name of 1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;ethane (CID 145106764) is 1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;ethane.
What is the SMILES notation for 1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;ethane?
The canonical SMILES for 1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;ethane is CC.O=C(c1cn(CC2CCCO2)c2cccc(Cl)c12)C(F)(F)F.
What is the InChIKey of 1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;ethane?
The InChIKey is QTAKXOQFZOWHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3NO2.C2H6/c16-11-4-1-5-12-13(11)10(14(21)15(17,18)19)8-20(12)7-9-3-2-6-22-9;1-2/h1,4-5,8-9H,2-3,6-7H2;1-2H3.
What are the key properties of 1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;ethane?
1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;ethane has a molecular weight of 361.79 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;ethane is sourced from PubChem (CID 145106764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).